GENERAL INFO

Title: 000216346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.57859920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 -0.3818 -1.4551 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8212 -156.3355 -153.3272 10.0279 0.7373 7.4396

JOB |

Energies

Energy Value Units
SCF Done: -1130.57853667 Eh
Zero-point correction 0.448802 Eh
Thermal correction to Energy 0.474798 Eh
Thermal correction to Enthalpy 0.475742 Eh
Thermal correction to Gibbs Free Energy 0.389878 Eh
Sum of electronic and zero-point Energies -1130.129734 Eh
Sum of electronic and thermal Energies -1130.103739 Eh
Sum of electronic and thermal Enthalpies -1130.102794 Eh
Sum of electronic and thermal Free Energies -1130.188659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5471 -0.7386 1.3206 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3689 -153.2493 -152.8632 -11.5933 -0.2867 -6.8972

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